Home Cart 0 Sign in  

[ CAS No. 1025707-93-0 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1025707-93-0
Chemical Structure| 1025707-93-0
Structure of 1025707-93-0 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 1025707-93-0 ]

Related Doc. of [ 1025707-93-0 ]

Alternatived Products of [ 1025707-93-0 ]

Product Details of [ 1025707-93-0 ]

CAS No. :1025707-93-0 MDL No. :MFCD07368233
Formula : C11H19BO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RNRIMDSCBRDPLC-UHFFFAOYSA-N
M.W : 210.08 Pubchem ID :16414196
Synonyms :

Calculated chemistry of [ 1025707-93-0 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.82
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 60.43
TPSA : 27.69 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.15
Log Po/w (WLOGP) : 2.31
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.32

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.779 mg/ml ; 0.00371 mol/l
Class : Soluble
Log S (Ali) : -2.36
Solubility : 0.909 mg/ml ; 0.00433 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.907 mg/ml ; 0.00432 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.73

Safety of [ 1025707-93-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1025707-93-0 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 1025707-93-0 ]
  • Downstream synthetic route of [ 1025707-93-0 ]

[ 1025707-93-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 110-87-2 ]
  • [ 76-09-5 ]
  • [ 121-43-7 ]
  • [ 1025707-93-0 ]
Reference: [1] Organic Letters, 2012, vol. 14, # 19, p. 4998 - 5001,4
  • 2
  • [ 110-87-2 ]
  • [ 73183-34-3 ]
  • [ 1046811-99-7 ]
  • [ 1025707-93-0 ]
Reference: [1] Chemistry Letters, 2008, vol. 37, # 6, p. 664 - 665
[2] Chemistry Letters, 2008, vol. 37, # 6, p. 664 - 665
[3] Bulletin of the Chemical Society of Japan, 2008, vol. 81, # 12, p. 1535 - 1553
  • 3
  • [ 110-87-2 ]
  • [ 25015-63-8 ]
  • [ 1046811-99-7 ]
  • [ 1025707-93-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2008, vol. 81, # 12, p. 1535 - 1553
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 1025707-93-0 ]

Organoboron

Chemical Structure| 374790-93-9

[ 374790-93-9 ]

2-(2-Furanyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.80

Chemical Structure| 338998-93-9

[ 338998-93-9 ]

4,4,5,5-Tetramethyl-2-(5-methylfuran-2-yl)-1,3,2-dioxaborolane

Similarity: 0.79

Chemical Structure| 402503-13-3

[ 402503-13-3 ]

2-(Benzofuran-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.73

Chemical Structure| 1046811-99-7

[ 1046811-99-7 ]

2-(3,4-Dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.64

Chemical Structure| 1192056-62-4

[ 1192056-62-4 ]

2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)oxazole

Similarity: 0.63

Related Parent Nucleus of
[ 1025707-93-0 ]

Pyrans

Chemical Structure| 1046811-99-7

[ 1046811-99-7 ]

2-(3,4-Dihydro-2H-pyran-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

Similarity: 0.64

Chemical Structure| 1142363-56-1

[ 1142363-56-1 ]

4,4,5,5-Tetramethyl-2-(2,2,6,6-tetramethyl-3,6-dihydro-2H-pyran-4-yl)-1,3,2-dioxaborolane

Similarity: 0.54

Chemical Structure| 287944-16-5

[ 287944-16-5 ]

3,6-Dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyran

Similarity: 0.54